{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "0e218b9c",
   "metadata": {},
   "outputs": [],
   "source": [
    "import pyscf\n",
    "import numpy\n",
    "from pyscf import gto, scf, ci,df,lib, dft\n",
    "import scipy\n",
    "from time import ctime, time\n",
    "lib.num_threads(4)\n",
    "TimeStart = time()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "efc6370f",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Dipole moment(X, Y, Z, Debye): 34.49074, -0.00000,  0.00000\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "array([ 3.44907378e+01, -5.68763595e-16,  8.66642462e-15])"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol = gto.Mole(\n",
    "        atom='''\n",
    "        C  0.00000000000      0.0000000000      0.0000000000\n",
    "        O  1.30000000000      0.0000000000      0.0000000000\n",
    "        ''',\n",
    "        basis='cc-pvdz',verbose=1\n",
    "    ).build()\n",
    "method = scf.RHF(mol).density_fit(auxbasis=\"def2-SVP-JKFIT\")\n",
    "method.init_guess = 'atom'\n",
    "mf = method.run()\n",
    "mf.dip_moment()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "1c7f5d73",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Dipole moment(X, Y, Z, Debye): 35.58445,  0.00000, -1.09371\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "array([ 3.55844498e+01,  6.11647320e-16, -1.09371200e+00])"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol2 = gto.Mole(\n",
    "        atom='''\n",
    "        C  1.00000000000      0.0000000000      2.0000000000\n",
    "        O  1.00000000000      0.0000000000      3.3000000000\n",
    "        ''',\n",
    "        basis='cc-pvdz',verbose=1\n",
    "    ).build()\n",
    "method2 = scf.RHF(mol2).density_fit(auxbasis=\"def2-SVP-JKFIT\")\n",
    "method2.init_guess = 'atom'\n",
    "mf2 = method2.run()\n",
    "mf2.dip_moment()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "id": "0266c73c",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[ 0.         0.        19.6531517]\n"
     ]
    }
   ],
   "source": [
    "charges = mol.atom_charges()\n",
    "coords = mol.atom_coords()\n",
    "nucl_dip = numpy.einsum('i,ix->x', charges, coords)\n",
    "print(nucl_dip)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "86f3dc9f",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[26.45616574  0.         72.56548318]\n"
     ]
    }
   ],
   "source": [
    "charges2 = mol2.atom_charges()\n",
    "coords2 = mol2.atom_coords()\n",
    "nucl_dip2 = numpy.einsum('i,ix->x', charges2, coords2)\n",
    "print(nucl_dip2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "ad6cc6c8",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([0., 0., 0.])"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol._env[1:4]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "c71e21e4",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([0., 0., 0.])"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol2._env[1:4]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "86bd2896",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[ 0.         0.        19.6531517]\n"
     ]
    }
   ],
   "source": [
    "charges = mol.atom_charges()\n",
    "coords = mol.atom_coords()\n",
    "nucl_dip = numpy.einsum('i,ix->x', charges, coords)\n",
    "print(nucl_dip)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "92e58c43",
   "metadata": {},
   "outputs": [],
   "source": [
    "ao_dpl = mol.intor_symmetric('int1e_r',comp=3)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "fd1b423e",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([[-3.00000000e+00,  6.47098537e-01, -5.70420923e-01,\n",
       "         1.05744318e-01, -0.00000000e+00, -0.00000000e+00,\n",
       "         2.14972451e-02, -0.00000000e+00, -0.00000000e+00,\n",
       "         0.00000000e+00, -0.00000000e+00,  0.00000000e+00,\n",
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       "        -1.83705959e-02, -1.63169060e-01,  1.46749889e-03,\n",
       "        -0.00000000e+00,  3.80997891e-02,  9.27536951e-03,\n",
       "        -0.00000000e+00,  4.17655853e-01,  0.00000000e+00,\n",
       "         0.00000000e+00, -7.15450849e-02, -3.59107749e-03,\n",
       "         0.00000000e+00],\n",
       "       [ 6.47098537e-01, -3.00000000e+00, -2.15499546e+00,\n",
       "         6.44557163e-01,  0.00000000e+00,  0.00000000e+00,\n",
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       "         0.00000000e+00,  2.06425502e-19,  0.00000000e+00,\n",
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       "         0.00000000e+00],\n",
       "       [-1.63169060e-01, -8.64808526e-01, -1.48140505e+00,\n",
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       "        -3.99171092e-01,  0.00000000e+00,  2.88293248e-01,\n",
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       "        -5.95071987e-01,  3.55502630e-02,  8.19485017e-02,\n",
       "         4.57209511e-01,  4.89211409e-01, -3.00000000e+00,\n",
       "         0.00000000e+00, -1.33503097e-16, -1.50381445e+00,\n",
       "         0.00000000e+00,  2.21777105e-16, -0.00000000e+00,\n",
       "         0.00000000e+00, -2.35706518e-01, -2.16936208e-15,\n",
       "         4.08255665e-01],\n",
       "       [-0.00000000e+00,  0.00000000e+00, -0.00000000e+00,\n",
       "         0.00000000e+00, -1.95824911e-01, -0.00000000e+00,\n",
       "         0.00000000e+00, -3.99171092e-01, -0.00000000e+00,\n",
       "         3.55502630e-02, -5.95071987e-01,  0.00000000e+00,\n",
       "         0.00000000e+00,  0.00000000e+00, -0.00000000e+00,\n",
       "         0.00000000e+00, -0.00000000e+00,  0.00000000e+00,\n",
       "        -3.00000000e+00,  0.00000000e+00,  0.00000000e+00,\n",
       "        -1.50381445e+00, -0.00000000e+00,  4.08255665e-01,\n",
       "        -2.16936208e-15,  0.00000000e+00,  0.00000000e+00,\n",
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       "        -3.00000000e+00]])"
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ao_dpl[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "id": "73b6606a",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "-112.68386885460527"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "method.kernel()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "757d2798",
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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